Synthesis and crystal structure of diiso­thio­cyanato­tetra­kis­(4-methyl­pyridine N-oxide)cobalt(II) and diiso­thio­cyanato­tris­(4-methyl­pyridine N-oxide)cobalt(II) showing two different metal coordination polyhedra

Näther, C.; Jess, I.

doi:10.1107/S2056989024000471

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ISSN: 2056-9890

Volume 80| Part 2| February 2024| Pages 174-179

https://doi.org/10.1107/S2056989024000471

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Synthesis and crystal structure of diisothiocyanatotetrakis(4-methylpyridine N-oxide)cobalt(II) and diisothiocyanatotris(4-methylpyridine N-oxide)cobalt(II) showing two different metal coordination polyhedra

Christian Näther ^a ^* and Inke Jess ^a

^aInstitut für Anorganische Chemie, Universität Kiel, Germany
^*Correspondence e-mail: cnaether@ac.uni-kiel.de

Edited by W. T. A. Harrison, University of Aberdeen, United Kingdom (Received 10 January 2024; accepted 12 January 2024; online 26 January 2024)

The reaction of Co(NCS)₂ with 4-methylpyridine N-oxide (C₆H₇NO) leads to the formation of two compounds, namely, tetrakis(4-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II), [Co(NCS)₂(C₆H₇NO)₄] (1), and tris(4-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II), [Co(NCS)₂(C₆H₇NO)₃] (2). The asymmetric unit of 1 consists of one Co^II cation located on a centre of inversion, as well as one thiocyanate anion and two 4-methylpyridine N-oxide coligands in general positions. The Co^II cations are octahedrally coordinated by two terminal N-bonding thiocyanate anions in trans positions and four 4-methylpyridine N-oxide ligands. In the extended structure, these complexes are linked by C—H⋯O and C—H⋯S interactions. In compound 2, two crystallographically independent complexes are present, which occupy general positions. In each of these complexes, the Co^II cations are coordinated in a trigonal–bipyramidal manner by two terminal N-bonding thiocyanate anions in axial positions and by three 4-methylpyridine N-oxide ligands in equatorial positions. In the crystal, these complex molecules are linked by C—H⋯S interactions. For compound 2, a nonmerohedral twin refinement was performed. Powder X-ray diffraction (PXRD) reveals that 2 was nearly obtained as a pure phase, which is not possible for compound 1. Differential thermoanalysis and thermogravimetry data (DTA–TG) show that compound 2 start to decompose at about 518 K.

Keywords: synthesis; coordination compound; cobalt thiocyanate; 4-methylpyridine N-oxide; crystal structure.

CCDC references: 2325197; 2325196

1. Chemical context

Complexes based on transition-metal thiocyanates are an important class of compounds in coordination chemistry. Because of their versatile coordination behaviour they show a variety of coordination modes and a large structural variability, which can lead to networks of different dimensionality (Buckingham, 1994 ; Kabešová et al., 1995 ; Barnett et al., 2002 ; Werner et al., 2014 ; Neumann et al., 2018 ). In this context, compounds based on paramagnetic metal cations are of special interest, because they show very versatile magnetic behaviour. We have been interested in the structural, thermal and magnetic behaviour of thiocyanate compounds with 3d-metal cations for several years. In terms of magnetic properties, compounds based on Co^II, in which the cations are linked into chains, are of special interest, because they show a variety of magnetic properties, including ferro- or single-chain magnetism (Mautner et al., 2018b ; Rams et al., 2017 , 2020 , 2023 ; Wöhlert et al., 2013 ).

Concerning the coordination behaviour of cobalt thiocyanates, in the majority of compounds the Co^II cations are sixfold coordinated within a slightly distorted octahedral geometry and more than 1000 such structures can be found in the Cambridge Structural Database (CSD; Version 5.43, last update March 2023; Groom et al., 2016 ). Depending on the nature of the coligand, in some cases, the Co^II cations are tetrahedrally coordinated and about 280 of such structures are reported in the CSD. In very rare cases, a compound with an octahedral coordination and another compound with a tetrahedral coordination were obtained in a synthesis using the same coligand (Mautner et al., 2018b). In contrast, Co(NCS)₂ compounds with a fivefold coordination are uncommon and only about 60 structures have been reported. In this context, it is noted that we have reported the first Co^II chain compound, in which the Co^II cations shows an alternating five- and sixfold coordination (Böhme et al., 2022 ).

In our recent work, however, we exclusively used N-donor coligands, such as pyridine derivatives, for the synthesis of new thiocyanate coordination polymers, but in the course of our systematic work we started to use also O- or S-donor coligands (Jochim et al., 2020 ). For O-donor coligands, pyridine N-oxide derivatives might be suitable, for which only 11 compounds with cobalt are reported in the CSD (see Database survey section). In this context, it is noted that we recently reported on new compounds with the composition Co(NCS)₂(2-methylpyridine N-oxide) and Co(NCS)₂(3-cyanopyridine N-oxide)₄. In the first compound, the cations are octahedrally coordinated by two O-bonding 2-methylpyridine N-oxide ligands, as well as by two thiocyanate anions, and are connected by μ-1,3(N,S)-bridging thiocyanate anions into chains that are further linked into layers by pairs of μ-1,1(O,O) bridging coligands (Näther & Jess, 2024 ). In contrast, the second compound consists of discrete octahedral complexes (Näther & Jess, 2023 ). In continuation of this work, we tried to prepare similar compounds with 4-methylpyridine N-oxide (C₆H₇NO), for which only one compound with the composition Co(NCS)₂(C₆H₇NO)(methanol) is reported, in which the Co^II cations are also sixfold coordinated by two O atoms of the coligand, one methanol molecule, as well as by one terminal and two bridging thiocyanate anions, and linked into chains by alternating pairs of thiocyanate anions and 4-methylpyridine N-oxide coligands (CSD refcode REKBUF; Shi et al., 2006a ). Within our synthetic work, crystals of two different crystalline phases were obtained. Single-crystal structure analysis shows that discrete complexes had formed, in which the Co^II cations shows either a sixfold or a fivefold coordination. We note that some transition-metal thiocyanate compounds with pyridine N-oxide derivatives are reported in the literature that also form discrete complexes, but in none of them are the cations fivefold coordinated (see Database survey section).

2. Structural commentary

The reactions of different molar ratios of Co(NCS)₂ and 4-methylpyridine N-oxide leads to the formation of crystals of two compounds with the compositions Co(NCS)₂(C₆H₇NO)₄ (1) and Co(NCS)₂(C₆H₇NO)₃ (2). Compound 2 can be prepared in larger amounts, whereas a few crystals of compound 1 were accidently obtained in only one batch (see Synthesis and crystallization section). The asymmetric unit of compound 1 consists of one Co^II cation located on a crystallographic centre of inversion, as well as one thiocyanate anion and two 4-methylpyridine N-oxide coligands in general positions (Fig. 1). The cations are sixfold coordinated by two terminal N-bonded thiocyanate anions in trans positions and by four O atoms of the 4-methylpyridine N-oxide coligands. From the bond lengths and angles it is apparent that the trans-CoN₂O₄ octahedra are slightly distorted (Table 1). It is noted that numerous similar complexes with a distorted octahedral coordination are reported in the literature.

Table 1
Selected geometric parameters (Å, °) for (1)

Co1—N1	2.0910 (14)	Co1—O21	2.1266 (11)
Co1—O11	2.1005 (12)

N1ⁱ—Co1—O11ⁱ	92.39 (5)	O11ⁱ—Co1—O21ⁱ	87.15 (5)
N1—Co1—O11ⁱ	87.61 (5)	O11ⁱ—Co1—O21	92.85 (5)
N1—Co1—O21ⁱ	87.56 (5)	Co1—N1—C1	165.56 (14)
N1ⁱ—Co1—O21ⁱ	92.44 (5)
Symmetry code: (i) .

Figure 1
Crystal structure of compound 1, with displacement ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x + 1, −y, −z + 1.]

In compound 2, all the atoms are in general positions and two crystallographically independent discrete complexes are present (Fig. 2). In each of them, the Co^II cations are fivefold coordinated by two terminal N-bonded thiocyanate anions and three 4-methylpyridine N-oxide coligands, and the coordination polyhedra around the Co centres can be described as slightly distorted trigonal pyramids with the anionic ligands in the axial and the coligands in the equatorial positions (Fig. 2 and Table 2). Within each complex, two of the coligands point `up' (roughly parallel to the axis of the Co—NCS grouping) and one points `down'. Bond lengths and angles are comparable in both complexes (Table 2). As mentioned above, Co(NCS)₂ complexes with a fivefold coordination are relatively rare and, therefore, it is surprising that compound 2 can be prepared easily, which is not the case for 1 with an octahedral coordination (see Synthesis and crystallization section).

Table 2
Selected geometric parameters (Å, °) for (2)

Co1—N1	2.0767 (16)	Co2—N3	2.0804 (16)
Co1—N2	2.0895 (15)	Co2—N4	2.0844 (16)
Co1—O11	1.9949 (13)	Co2—O41	1.9999 (13)
Co1—O21	1.9989 (14)	Co2—O51	1.9880 (14)
Co1—O31	2.0045 (14)	Co2—O61	1.9941 (14)

N1—Co1—N2	179.11 (7)	O41—Co2—N3	93.31 (6)
O11—Co1—N1	93.86 (6)	O41—Co2—N4	88.08 (6)
O11—Co1—N2	86.87 (6)	O51—Co2—N3	86.15 (6)
O11—Co1—O21	122.93 (6)	O51—Co2—N4	92.14 (6)
O11—Co1—O31	121.98 (6)	O51—Co2—O41	122.04 (6)
O21—Co1—N1	87.05 (6)	O51—Co2—O61	115.95 (6)
O21—Co1—N2	92.13 (6)	O61—Co2—N3	87.50 (6)
O21—Co1—O31	115.07 (6)	O61—Co2—N4	92.75 (6)
O31—Co1—N1	87.43 (6)	O61—Co2—O41	121.94 (6)
O31—Co1—N2	92.62 (6)	Co2—N3—Co3	168.81 (15)
Co1—N1—Co	167.85 (16)

Figure 2
Crystal structure of the two crystallographically independent complexes molecules in compound 2, with displacement ellipsoids drawn at the 50% probability level.

3. Supramolecular features

In the extended structure of 1, the discrete complex molecules are arranged into columns that proceed along the a-axis direction (Fig. 3). Between the complexes, weak intermolecular C—H⋯O and C—H⋯S interactions are observed (Table 3). In compound 2, numerous C—H⋯O, C—H⋯N and C—H⋯S interactions are observed, but in most of them, the X⋯H distances are long and the angles vary far from linearity, indicating that these are very weak interactions (Table 4). Some C—H⋯S contacts seems to be stronger, and if they are considered, the discrete complexes are linked into chains (Fig. 4).

Table 3
Hydrogen-bond geometry (Å, °) for (1)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C14—H14⋯S1ⁱⁱ	0.95	2.83	3.7271 (17)	157
C15—H15⋯O21ⁱⁱⁱ	0.95	2.40	3.295 (2)	157
C21—H21⋯O21ⁱⁱⁱ	0.95	2.62	3.520 (2)	158
C24—H24⋯S1^iv	0.95	2.87	3.7591 (18)	156
C25—H25⋯O11ⁱ	0.95	2.25	3.090 (2)	147
Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .

Table 4
Hydrogen-bond geometry (Å, °) for (2)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C11—H11⋯S4ⁱ	0.95	2.88	3.8088 (19)	166
C21—H21⋯S2ⁱⁱ	0.95	2.87	3.739 (2)	153
C24—H24⋯S1ⁱⁱⁱ	0.95	2.90	3.841 (2)	169
C25—H25⋯O31ⁱⁱⁱ	0.95	2.63	3.259 (2)	124
C31—H31⋯O21ⁱⁱⁱ	0.95	2.44	3.277 (2)	146
C34—H34⋯S3	0.95	2.99	3.754 (2)	138
C41—H41⋯S3^iv	0.95	2.97	3.6966 (19)	134
C45—H45⋯S2	0.95	2.89	3.6082 (19)	133
C55—H55⋯O61^v	0.95	2.46	3.184 (2)	133
C61—H61⋯O51^v	0.95	2.48	3.233 (2)	136
C62—H62⋯S3^v	0.95	2.98	3.900 (2)	162
C64—H64⋯N4^vi	0.95	2.64	3.484 (2)	148
C65—H65⋯S4^vi	0.95	3.00	3.870 (2)	154
Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .

Figure 3
Crystal structure of compound 1, viewed along the crystallographic a axis. Intermolecular C—H⋯S and C—H⋯O contacts are shown as dashed lines.

Figure 4
Crystal structure of compound 2, viewed along the crystallographic a axis. Intermolecular C—H⋯S contacts are shown as dashed lines.

4. Database survey

A CSD search for cobalt thiocyanate compounds with pyridine N-oxide derivatives revealed that only a few structures have been reported. These include discrete complexes with the composition Co(NCS)₂(pyridine N-oxide)₂(H₂O)₂ (FONBIU; Shi et al., 2005b ) and Co(NCS)₂(3-hydroxypyridine N-oxide)₂(H₂O)₂ (IDOYEG; Shi et al., 2006e ), in which the Co cations are octahedrally coordinated by two thiocyanate anions, two water molecules and two terminal 3-hydroxypyridine N-oxide ligands. Discrete dinuclear complexes are observed in Co(NCS)₂(2-pyridinecarboxaldehyde-1-oxido 2′-pyridinylhydrazone), in which the thiocyanate anions are only terminally N-bonded and two Co^II cations are linked by two μ-1,1-bridging O atoms of the coligands (VAZDAB; Craig et al., 1989 ).

In Co(NCS)₂[N,N′-ethane-1,2-diylbis(pyridine-4-carboxamide) 1,1-dioxide](H₂O)₂ dihydrate (FATJAN; Cao et al., 2012 ) and in Co(NCS)₂[N,N′-hexane-1,6-diylbis(pyridine-4-carboxamide) 1,1′-dioxide](H₂O)₂ (FATJER; Cao et al., 2012), the Co cations are also octahedrally coordinated but linked into chains by the pyridine N-oxide coligands.

In Co(NCS)₂(4-nitropyridine N-oxide)₂, the Co^II cations are octahedrally coordinated by four bridging thiocyanate anions and two terminal O-bonded 4-nitropyridine N-oxide coligands and linked by pairs of thiocyanate anions into chains (TILHIG; Shi et al., 2007 ). Chains are also observed in Co(NCS)₂(4-methylpyridine N-oxide)(methanol) (REKBUF; Shi et al., 2006a).

A layered structure is observed in Co(NCS)₂(4-methoxypyridine)₂ (TERRAK; Zhang et al., 2006a ). In this structure, the Co^II cations are octahedrally coordinated by four bridging anionic ligands and two coligands. As in Co(NCS)₂(2-methylpyridine N-oxide)(methanol), the cations are connected into chains by alternating pairs of thiocyanate anions and 2-methylpyridine N-oxide coligands, and the chains are are further linked into layers by additional pairs of thiocyanate anions. A further layered structure is found in Co(NCS)₂(4-methylpyridine N-oxide), in which the Co^II cations are octahedrally coordinated by two N- and two S-bonding thiocyanate anions, and two bridging 4-methylpyridine N-oxide coligand (MEQKOJ; Zhang et al., 2006b ). The cations are connected by pairs of bridging thiocyanate anions into corrugated chains, that are further linked into layers by bridging 4-methylpyridine N-oxide coligands.

In Co(NCS)₂(1,3-bis(4-pyridyl)propane N,N′-dioxide)(H₂O)₂, each two Co^II cations are further linked by μ-1,1-bridging atoms of the N-oxide ligands into dinuclear units that are futher connected into layers by the 1,3-bis(4-pyridyl)propane N,N′-dioxide coligands (UMAVAF; Zhang et al., 2003 ). Layers are also observed in Co(NCS)₂(1,3-bis(4-pyridyl)propane N,N′-dioxide)₂, in which the Co^II cations are also linked by the N-oxide coligands (UMAVUZ; Zhang et al., 2003).

Finally we note that some compounds with 4-methylpyridine N-oxide and other transition-metal cations are reported in the CSD. These include discrete octahedral complexes with the composition M(NCS)₂(4-methylpyridine N-oxide)₂(H₂O)₂, with M = Mn (KESSEJ; Mautner et al., 2018a ) and Ni (GAMDOO; Shi et al., 2005a ). These also include Ni(NCS)₂(4-methylpyridine N-oxide) [PEDSUN (Shi et al., 2006c ) and PETSUN01 (Marsh, 2009 )]. There is also one Cu compound with the composition Cu(NCS)2(4-methylpyridine) (TEBTAW; Shi et al., 2006d ) and one Cd compound with the composition Cd(NCS)₂(4-methylpyridine) (TEQKAC; Shi et al., 2006b ), in which the cations are linked into chains.

5. Additional investigations

Based on the single-crystal data, a powder pattern was calculated and compared with the experimental pattern, which revealed that compound 2 was nearly obtained as a pure phase (Fig. S1 in the supporting information). There are a few additional reflections of very low intensity that cannot be assigned to a known phase.

The thermal behaviour of compound 2 was investigated by thermogravimetry and differential thermoanalysis (TG–DTA) measurements. Upon heating at a rate of 8 K min⁻¹, one mass loss is observed, accompanied by an exothermic event in the DTA curve (Fig. S2). The experimental mass loss of 68.1% is in reasonable agreement with that calculated for the removal of all three 4-methylpyridine N-oxide coligands of 65.2%. The exothermic signal, however, indicates that the coligand decompose as already observed for compounds with other pyridine N-oxide derivatives (Näther & Jess, 2023). There is one endothermic signal at 438 K, where the sample mass does not change, which might originate from a melting of the complex before decomposition is observed.

6. Synthesis and crystallization

Co(NCS)₂ (99%) was purchased from Sigma–Aldrich and 4-methylpyridine N-oxide (98%) from Fisher Chemical. Single crystals of compound 2 were obtained by the reaction of Co(SCN)₂ (0.500 mmol, 87.5 mg) and 4-methylpyridine N-oxide (1.500 mmol, 163.7 mg) in methanol (1 ml). Within 2 d, crystals suitable for structure analysis were obtained. If the same reaction conditions are used and the batch is stirred for 1 d, a microcrystalline powder of 2 is obtained.

For compound 1, a few crystals were obtained accidentally in a mixture with 2, using the same conditions as described above. It is noted that 2 is also obtained if Co(NCS)₂ is reacted with 4-methylpyridine N-oxide in a 1:4 ratio. We also used larger ratios and other solvents, e.g. ethanol or n-butanol, but in none of these batches was compound 1 obtained as a pure phase. It seems that compound 2, with a fivefold coordination, is more stable. Finally, it is noted that in some batches where methanol and ethanol was used as solvent, powder X-ray diffraction (PXRD) measurements prove that additional and unknown crystalline phases were obtained.

The PXRD data were collected using an XtaLAB Synergy, Dualflex, Thermogravimetry and differential thermoanalysis (TG–DTA) measurements were performed under a dynamic nitrogen atmosphere in Al₂O₃ crucibles using an STA-PT 1000 thermobalance from Linseis. The instrument was calibrated using standard reference materials.

7. Refinement

The H atoms were positioned with idealized geometry (C—H = 0.95–0.98 Å) and were refined using a riding model, with U_iso(H) = 1.2U_eq(C) or 1.5U_eq(methyl C).

The crystal of 2 chosen for data collection was found to be twinned. Both components were indexed separately (Fig. S3) and afterwards a twin-refinement with data in HKLF-5 format using the twin matrix −0.9998 0.0004 −0.0001/−0.0006 −1.0001 −0.0006/0.2122 0.2564 1.0002 was performed. Therefore, no internal R value is reported. The ratio between domains refined to 0.8273 (7):0.1727 (7). Crystal data, data collection and structure refinement details are summarized in Table 5.

Table 5
Experimental details

For both structures: triclinic, P $[\overline{1}]$ . Experiments were carried out at 100 K with Cu Kα radiation using a Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector. Absorption was corrected for by multi-scan methods, (CrysAlis PRO; Rigaku OD, 2021 $[Rigaku OD (2021). CrysAlis PRO. Rigaku Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.]$ ). H-atom parameters were constrained.

	1	2
Crystal data
Chemical formula	[Co(NCS)₂(C₆H₇NO)₄]	[Co(NCS)₂(C₆H₇NO)₃]
M_r	611.59	502.47
a, b, c (Å)	7.0709 (3), 9.6651 (5), 11.0401 (4)	11.70330 (8), 12.55284 (9), 17.5256 (2)
α, β, γ (°)	90.609 (3), 96.346 (3), 108.090 (4)	93.5044 (8), 91.8625 (8), 115.0705 (7)
V (Å³)	712.00 (6)	2322.89 (4)
Z	1	4
μ (mm⁻¹)	6.45	7.74
Crystal size (mm)	0.12 × 0.08 × 0.04	0.2 × 0.18 × 0.1

Data collection
T_min, T_max	0.859, 1.000	0.024, 0.116
No. of measured, independent and observed [I > 2σ(I)] reflections	7433, 2950, 2935	11225, 11225, 10980
R_int	0.017	See Refinement section
(sin θ/λ)_max (Å⁻¹)	0.639	0.639

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.029, 0.081, 1.11	0.029, 0.081, 1.07
No. of reflections	2950	11225
No. of parameters	181	566
Δρ_max, Δρ_min (e Å⁻³)	0.34, −0.48	0.33, −0.25
Computer programs: CrysAlis PRO (Rigaku OD, 2021 $[Rigaku OD (2021). CrysAlis PRO. Rigaku Oxford Diffraction Ltd, Yarnton, Oxfordshire, England.]$ ), SHELXT2014 (Sheldrick, 2015b ), SHELXL2016 (Sheldrick, 2015a ), DIAMOND (Brandenburg & Putz, 1999 ) and publCIF (Westrip, 2010 ).

Supporting information

CCDC references: 2325197; 2325196

Crystal structure: contains datablocks global, 2, 1. DOI: https://doi.org/10.1107/S2056989024000471/hb8092sup1.cif

Structure factors: contains datablock 1. DOI: https://doi.org/10.1107/S2056989024000471/hb80921sup2.hkl

Structure factors: contains datablock 2. DOI: https://doi.org/10.1107/S2056989024000471/hb80922sup3.hkl

Additional figures. DOI: https://doi.org/10.1107/S2056989024000471/hb8092sup4.pdf

checkCIF report

Computing details top

Tetrakis(4-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II) (1) top

Crystal data top

[Co(NCS)₂(C₆H₇NO)₄]	Z = 1
M_r = 611.59	F(000) = 317
Triclinic, P1	D_x = 1.426 Mg m⁻³
a = 7.0709 (3) Å	Cu Kα radiation, λ = 1.54184 Å
b = 9.6651 (5) Å	Cell parameters from 5312 reflections
c = 11.0401 (4) Å	θ = 4.0–78.4°
α = 90.609 (3)°	µ = 6.45 mm⁻¹
β = 96.346 (3)°	T = 100 K
γ = 108.090 (4)°	Block, violet
V = 712.00 (6) Å³	0.12 × 0.08 × 0.04 mm

Data collection top

Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector	2950 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source	2935 reflections with I > 2σ(I)
Mirror monochromator	R_int = 0.017
Detector resolution: 10.0000 pixels mm^-1	θ_max = 79.9°, θ_min = 4.0°
ω scans	h = −8→6
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2021)	k = −12→12
T_min = 0.859, T_max = 1.000	l = −13→14
7433 measured reflections

Refinement top

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.029	w = 1/[σ²(F_o²) + (0.0431P)² + 0.3098P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.081	(Δ/σ)_max < 0.001
S = 1.11	Δρ_max = 0.34 e Å⁻³
2950 reflections	Δρ_min = −0.47 e Å⁻³
181 parameters	Extinction correction: SHELXL2016 (Sheldrick, 2015a), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0030 (6)
Primary atom site location: dual

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.500000	0.000000	0.500000	0.01633 (12)
N1	0.4838 (2)	−0.09719 (16)	0.32743 (12)	0.0207 (3)
C1	0.4728 (2)	−0.17698 (19)	0.24550 (14)	0.0205 (3)
S1	0.45856 (6)	−0.29171 (5)	0.13159 (4)	0.02849 (13)
O11	0.29908 (17)	−0.18891 (13)	0.55992 (10)	0.0207 (2)
N11	0.1767 (2)	−0.28091 (15)	0.47249 (12)	0.0177 (3)
C11	0.2312 (3)	−0.39113 (19)	0.42796 (16)	0.0232 (3)
H11	0.354482	−0.404151	0.460193	0.028*
C12	0.1101 (3)	−0.48501 (19)	0.33621 (16)	0.0252 (4)
H12	0.149798	−0.562764	0.305869	0.030*
C13	−0.0708 (3)	−0.46695 (19)	0.28735 (15)	0.0231 (3)
C14	−0.1231 (2)	−0.35312 (19)	0.33727 (15)	0.0216 (3)
H14	−0.246404	−0.338563	0.307292	0.026*
C15	0.0012 (2)	−0.26130 (18)	0.42952 (15)	0.0193 (3)
H15	−0.036625	−0.184181	0.462878	0.023*
C16	−0.2018 (3)	−0.5642 (2)	0.18404 (18)	0.0328 (4)
H16A	−0.130107	−0.552506	0.111847	0.049*
H16B	−0.324611	−0.537857	0.165466	0.049*
H16C	−0.236267	−0.665831	0.207245	0.049*
O21	0.24737 (17)	0.07014 (13)	0.44699 (10)	0.0207 (2)
N21	0.1883 (2)	0.09747 (15)	0.33301 (12)	0.0186 (3)
C21	−0.0100 (2)	0.06152 (18)	0.29449 (15)	0.0202 (3)
H21	−0.104965	0.014060	0.347311	0.024*
C22	−0.0750 (2)	0.09351 (19)	0.17864 (15)	0.0217 (3)
H22	−0.214644	0.067556	0.152642	0.026*
C23	0.0608 (3)	0.16314 (19)	0.09945 (15)	0.0226 (3)
C24	0.2635 (3)	0.1974 (2)	0.14277 (16)	0.0258 (4)
H24	0.360977	0.244184	0.091201	0.031*
C25	0.3255 (2)	0.1652 (2)	0.25860 (16)	0.0236 (4)
H25	0.464495	0.190292	0.286400	0.028*
C26	−0.0054 (3)	0.2016 (2)	−0.02611 (16)	0.0284 (4)
H26A	−0.131570	0.128174	−0.058861	0.043*
H26B	0.097434	0.204362	−0.079528	0.043*
H26C	−0.025290	0.297392	−0.021875	0.043*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.01222 (18)	0.0232 (2)	0.01451 (18)	0.00671 (14)	0.00198 (12)	0.00032 (13)
N1	0.0185 (7)	0.0275 (7)	0.0160 (6)	0.0071 (5)	0.0021 (5)	−0.0012 (5)
C1	0.0131 (7)	0.0322 (9)	0.0179 (7)	0.0095 (6)	0.0013 (6)	0.0045 (6)
S1	0.0247 (2)	0.0448 (3)	0.0193 (2)	0.01733 (19)	−0.00083 (15)	−0.00852 (17)
O11	0.0159 (5)	0.0261 (6)	0.0171 (5)	0.0032 (4)	−0.0003 (4)	0.0014 (4)
N11	0.0152 (6)	0.0216 (7)	0.0152 (6)	0.0042 (5)	0.0022 (5)	0.0016 (5)
C11	0.0197 (8)	0.0276 (9)	0.0261 (8)	0.0118 (7)	0.0054 (6)	0.0047 (7)
C12	0.0284 (9)	0.0233 (8)	0.0269 (8)	0.0107 (7)	0.0085 (7)	0.0015 (7)
C13	0.0263 (9)	0.0223 (8)	0.0193 (8)	0.0050 (7)	0.0039 (6)	0.0026 (6)
C14	0.0190 (8)	0.0250 (8)	0.0206 (8)	0.0076 (6)	−0.0004 (6)	0.0026 (6)
C15	0.0178 (7)	0.0227 (8)	0.0187 (7)	0.0080 (6)	0.0026 (6)	0.0012 (6)
C16	0.0377 (11)	0.0256 (9)	0.0305 (9)	0.0055 (8)	−0.0017 (8)	−0.0054 (7)
O21	0.0191 (5)	0.0319 (6)	0.0146 (5)	0.0127 (5)	0.0026 (4)	0.0039 (4)
N21	0.0172 (6)	0.0250 (7)	0.0160 (6)	0.0101 (5)	0.0011 (5)	0.0017 (5)
C21	0.0145 (7)	0.0241 (8)	0.0240 (8)	0.0085 (6)	0.0040 (6)	−0.0004 (6)
C22	0.0174 (8)	0.0263 (8)	0.0236 (8)	0.0115 (6)	−0.0006 (6)	−0.0008 (6)
C23	0.0224 (8)	0.0269 (9)	0.0222 (8)	0.0133 (7)	0.0016 (6)	0.0014 (6)
C24	0.0197 (8)	0.0359 (10)	0.0229 (8)	0.0096 (7)	0.0052 (6)	0.0060 (7)
C25	0.0148 (7)	0.0334 (9)	0.0233 (8)	0.0081 (7)	0.0036 (6)	0.0063 (7)
C26	0.0269 (9)	0.0390 (10)	0.0228 (8)	0.0157 (8)	0.0008 (7)	0.0055 (7)

Geometric parameters (Å, º) top

Co1—N1	2.0910 (14)	C15—H15	0.9500
Co1—N1ⁱ	2.0910 (14)	C16—H16A	0.9800
Co1—O11	2.1005 (12)	C16—H16B	0.9800
Co1—O11ⁱ	2.1005 (12)	C16—H16C	0.9800
Co1—O21ⁱ	2.1266 (11)	O21—N21	1.3369 (17)
Co1—O21	2.1266 (11)	N21—C21	1.352 (2)
N1—C1	1.163 (2)	N21—C25	1.356 (2)
C1—S1	1.6414 (18)	C21—H21	0.9500
O11—N11	1.3381 (17)	C21—C22	1.382 (2)
N11—C11	1.346 (2)	C22—H22	0.9500
N11—C15	1.348 (2)	C22—C23	1.391 (2)
C11—H11	0.9500	C23—C24	1.393 (2)
C11—C12	1.374 (3)	C23—C26	1.501 (2)
C12—H12	0.9500	C24—H24	0.9500
C12—C13	1.394 (3)	C24—C25	1.376 (2)
C13—C14	1.392 (3)	C25—H25	0.9500
C13—C16	1.498 (2)	C26—H26A	0.9800
C14—H14	0.9500	C26—H26B	0.9800
C14—C15	1.377 (2)	C26—H26C	0.9800

N1—Co1—N1ⁱ	180.00 (8)	N11—C15—H15	120.0
N1ⁱ—Co1—O11ⁱ	92.39 (5)	C14—C15—H15	120.0
N1—Co1—O11ⁱ	87.61 (5)	C13—C16—H16A	109.5
N1ⁱ—Co1—O11	87.61 (5)	C13—C16—H16B	109.5
N1—Co1—O11	92.39 (5)	C13—C16—H16C	109.5
N1—Co1—O21ⁱ	87.56 (5)	H16A—C16—H16B	109.5
N1ⁱ—Co1—O21ⁱ	92.44 (5)	H16A—C16—H16C	109.5
N1ⁱ—Co1—O21	87.56 (5)	H16B—C16—H16C	109.5
N1—Co1—O21	92.44 (5)	N21—O21—Co1	125.03 (9)
O11—Co1—O11ⁱ	180.00 (5)	O21—N21—C21	119.16 (13)
O11ⁱ—Co1—O21ⁱ	87.15 (5)	O21—N21—C25	120.30 (13)
O11—Co1—O21	87.15 (5)	C21—N21—C25	120.50 (14)
O11ⁱ—Co1—O21	92.85 (5)	N21—C21—H21	119.9
O11—Co1—O21ⁱ	92.85 (5)	N21—C21—C22	120.29 (15)
O21ⁱ—Co1—O21	180.0	C22—C21—H21	119.9
Co1—N1—C1	165.56 (14)	C21—C22—H22	119.5
N1—C1—S1	178.94 (16)	C21—C22—C23	121.07 (15)
N11—O11—Co1	115.97 (9)	C23—C22—H22	119.5
O11—N11—C11	119.50 (14)	C22—C23—C24	116.66 (15)
O11—N11—C15	119.60 (14)	C22—C23—C26	122.24 (16)
C11—N11—C15	120.90 (14)	C24—C23—C26	121.09 (16)
N11—C11—H11	119.7	C23—C24—H24	119.3
N11—C11—C12	120.53 (16)	C25—C24—C23	121.49 (16)
C12—C11—H11	119.7	C25—C24—H24	119.3
C11—C12—H12	119.8	N21—C25—C24	119.99 (15)
C11—C12—C13	120.48 (16)	N21—C25—H25	120.0
C13—C12—H12	119.8	C24—C25—H25	120.0
C12—C13—C16	121.54 (17)	C23—C26—H26A	109.5
C14—C13—C12	117.17 (16)	C23—C26—H26B	109.5
C14—C13—C16	121.28 (16)	C23—C26—H26C	109.5
C13—C14—H14	119.5	H26A—C26—H26B	109.5
C15—C14—C13	120.93 (16)	H26A—C26—H26C	109.5
C15—C14—H14	119.5	H26B—C26—H26C	109.5
N11—C15—C14	119.97 (15)

Symmetry code: (i) −x+1, −y, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C14—H14···S1ⁱⁱ	0.95	2.83	3.7271 (17)	157
C15—H15···O21ⁱⁱⁱ	0.95	2.40	3.295 (2)	157
C21—H21···O21ⁱⁱⁱ	0.95	2.62	3.520 (2)	158
C24—H24···S1^iv	0.95	2.87	3.7591 (18)	156
C25—H25···O11ⁱ	0.95	2.25	3.090 (2)	147

Symmetry codes: (i) −x+1, −y, −z+1; (ii) x−1, y, z; (iii) −x, −y, −z+1; (iv) −x+1, −y, −z.

Tris(4-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II) (2) top

Crystal data top

[Co(NCS)₂(C₆H₇NO)₃]	Z = 4
M_r = 502.47	F(000) = 1036
Triclinic, P1	D_x = 1.437 Mg m⁻³
a = 11.70330 (8) Å	Cu Kα radiation, λ = 1.54184 Å
b = 12.55284 (9) Å	Cell parameters from 22375 reflections
c = 17.5256 (2) Å	θ = 3.9–79.4°
α = 93.5044 (8)°	µ = 7.74 mm⁻¹
β = 91.8625 (8)°	T = 100 K
γ = 115.0705 (7)°	Block, violet
V = 2322.89 (4) Å³	0.2 × 0.18 × 0.1 mm

Data collection top

Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector	11225 measured reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source	11225 independent reflections
Mirror monochromator	10980 reflections with I > 2σ(I)
Detector resolution: 10.0000 pixels mm^-1	θ_max = 80.3°, θ_min = 2.5°
ω scans	h = −14→14
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2021)	k = −15→15
T_min = 0.024, T_max = 0.116	l = −22→22

Refinement top

Refinement on F²	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.029	H-atom parameters constrained
wR(F²) = 0.081	w = 1/[σ²(F_o²) + (0.045P)² + 0.8076P] where P = (F_o² + 2F_c²)/3
S = 1.07	(Δ/σ)_max = 0.001
11225 reflections	Δρ_max = 0.33 e Å⁻³
566 parameters	Δρ_min = −0.25 e Å⁻³
0 restraints

Special details top

Refinement. Refined as a 2-component twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.87727 (3)	0.63471 (2)	0.08404 (2)	0.03107 (7)
N1	1.05248 (15)	0.77002 (14)	0.06799 (10)	0.0364 (3)
C1	1.14327 (17)	0.85769 (17)	0.06745 (11)	0.0340 (4)
S1	1.27208 (4)	0.98014 (4)	0.06637 (3)	0.04113 (11)
N2	0.70108 (14)	0.49727 (14)	0.09855 (9)	0.0336 (3)
C2	0.61353 (17)	0.40560 (16)	0.09628 (10)	0.0332 (4)
S2	0.49072 (4)	0.27783 (4)	0.09380 (3)	0.03765 (10)
O11	0.81378 (12)	0.74195 (11)	0.13747 (8)	0.0370 (3)
N11	0.89135 (14)	0.85821 (13)	0.14616 (9)	0.0333 (3)
C11	0.97058 (18)	0.90240 (17)	0.20938 (11)	0.0359 (4)
H11	0.970160	0.851990	0.247757	0.043*
C12	1.05192 (18)	1.02021 (17)	0.21838 (11)	0.0367 (4)
H12	1.107390	1.050856	0.263117	0.044*
C13	1.05383 (18)	1.09533 (17)	0.16239 (11)	0.0346 (4)
C14	0.96919 (18)	1.04603 (17)	0.09893 (11)	0.0350 (4)
H14	0.966689	1.094846	0.060173	0.042*
C15	0.88907 (18)	0.92801 (17)	0.09118 (11)	0.0354 (4)
H15	0.832126	0.895551	0.047195	0.042*
C16	1.1468 (2)	1.22268 (18)	0.16920 (13)	0.0432 (4)
H16A	1.160465	1.253518	0.223087	0.065*
H16B	1.113463	1.267842	0.139177	0.065*
H16C	1.227112	1.229938	0.149776	0.065*
O21	0.85790 (12)	0.59878 (11)	−0.02960 (8)	0.0387 (3)
N21	0.75725 (15)	0.49966 (14)	−0.05742 (9)	0.0345 (3)
C21	0.64766 (19)	0.50453 (18)	−0.07788 (11)	0.0380 (4)
H21	0.642351	0.578101	−0.074644	0.046*
C22	0.54344 (19)	0.40278 (18)	−0.10347 (12)	0.0393 (4)
H22	0.466736	0.406627	−0.118740	0.047*
C23	0.54960 (18)	0.29452 (18)	−0.10714 (11)	0.0380 (4)
C24	0.66481 (18)	0.29383 (17)	−0.08511 (12)	0.0373 (4)
H24	0.672089	0.221193	−0.086544	0.045*
C25	0.76740 (18)	0.39666 (17)	−0.06148 (11)	0.0365 (4)
H25	0.846042	0.395408	−0.047894	0.044*
C26	0.4372 (2)	0.1817 (2)	−0.13225 (15)	0.0506 (5)
H26A	0.414610	0.130513	−0.089887	0.076*
H26B	0.457444	0.141697	−0.175943	0.076*
H26C	0.365747	0.198853	−0.147350	0.076*
O31	0.96976 (12)	0.55822 (12)	0.14100 (9)	0.0401 (3)
N31	0.89880 (15)	0.45128 (14)	0.16484 (10)	0.0355 (3)
C31	0.88804 (18)	0.35399 (18)	0.12180 (12)	0.0383 (4)
H31	0.935574	0.361629	0.077893	0.046*
C32	0.8084 (2)	0.24428 (18)	0.14168 (12)	0.0404 (4)
H32	0.800278	0.176188	0.110891	0.048*
C33	0.73886 (19)	0.23121 (17)	0.20659 (12)	0.0387 (4)
C34	0.75831 (19)	0.33383 (18)	0.25114 (12)	0.0393 (4)
H34	0.715986	0.328356	0.297091	0.047*
C35	0.83775 (19)	0.44285 (17)	0.22969 (11)	0.0376 (4)
H35	0.849641	0.512152	0.260476	0.045*
C36	0.6449 (2)	0.1123 (2)	0.22542 (14)	0.0521 (5)
H36A	0.576176	0.079770	0.185175	0.078*
H36B	0.610313	0.119739	0.274605	0.078*
H36C	0.686615	0.059380	0.228816	0.078*
Co2	0.35615 (3)	0.11924 (2)	0.41874 (2)	0.03115 (7)
N3	0.53440 (15)	0.25825 (14)	0.44106 (10)	0.0361 (3)
C3	0.62725 (17)	0.34432 (16)	0.44440 (10)	0.0333 (4)
S3	0.75865 (4)	0.46580 (4)	0.44927 (3)	0.03878 (10)
N4	0.18025 (14)	−0.02361 (14)	0.39579 (9)	0.0343 (3)
C4	0.09849 (17)	−0.11823 (16)	0.39280 (10)	0.0330 (4)
S4	−0.01714 (5)	−0.25075 (4)	0.38844 (3)	0.04076 (11)
O41	0.28977 (12)	0.21590 (11)	0.36094 (8)	0.0358 (3)
N41	0.37181 (14)	0.32772 (14)	0.35101 (9)	0.0330 (3)
C41	0.38679 (18)	0.41538 (17)	0.40442 (11)	0.0350 (4)
H41	0.338588	0.398404	0.448341	0.042*
C42	0.47149 (18)	0.52902 (17)	0.39546 (11)	0.0362 (4)
H42	0.482020	0.590067	0.433658	0.043*
C43	0.54250 (18)	0.55631 (17)	0.33101 (11)	0.0353 (4)
C44	0.52331 (18)	0.46289 (17)	0.27734 (11)	0.0361 (4)
H44	0.569378	0.477614	0.232525	0.043*
C45	0.43865 (18)	0.34961 (17)	0.28823 (11)	0.0351 (4)
H45	0.427369	0.286708	0.251345	0.042*
C46	0.6381 (2)	0.67946 (18)	0.32134 (14)	0.0467 (5)
H46A	0.604421	0.735722	0.338290	0.070*
H46B	0.656353	0.687183	0.267249	0.070*
H46C	0.716030	0.695957	0.352149	0.070*
O51	0.44472 (13)	0.03239 (12)	0.36803 (9)	0.0428 (3)
N51	0.37995 (15)	−0.08235 (14)	0.34244 (10)	0.0372 (3)
C51	0.30902 (19)	−0.11292 (18)	0.27584 (11)	0.0380 (4)
H51	0.304767	−0.053571	0.246299	0.046*
C52	0.24278 (19)	−0.22988 (18)	0.25057 (11)	0.0382 (4)
H52	0.192085	−0.251061	0.203803	0.046*
C53	0.24931 (18)	−0.31784 (17)	0.29300 (11)	0.0375 (4)
C54	0.32194 (19)	−0.28153 (18)	0.36173 (12)	0.0400 (4)
H54	0.326632	−0.339102	0.392848	0.048*
C55	0.38710 (19)	−0.16438 (18)	0.38572 (12)	0.0407 (4)
H55	0.437167	−0.141148	0.432762	0.049*
C56	0.1801 (2)	−0.44603 (19)	0.26705 (14)	0.0520 (5)
H56A	0.101210	−0.480407	0.293084	0.078*
H56B	0.232895	−0.486601	0.279491	0.078*
H56C	0.160765	−0.455140	0.211550	0.078*
O61	0.34565 (13)	0.11125 (12)	0.53174 (8)	0.0410 (3)
N61	0.25378 (15)	0.01407 (14)	0.55669 (9)	0.0355 (3)
C61	0.27566 (18)	−0.08185 (18)	0.56382 (11)	0.0386 (4)
H61	0.356316	−0.078782	0.554042	0.046*
C62	0.18226 (18)	−0.18381 (18)	0.58510 (12)	0.0391 (4)
H62	0.198213	−0.251449	0.589358	0.047*
C63	0.06403 (18)	−0.18932 (18)	0.60056 (11)	0.0375 (4)
C64	0.04626 (18)	−0.08750 (18)	0.59427 (11)	0.0386 (4)
H64	−0.032499	−0.087445	0.605725	0.046*
C65	0.14146 (19)	0.01333 (18)	0.57162 (11)	0.0380 (4)
H65	0.127867	0.082073	0.566563	0.046*
C66	−0.0390 (2)	−0.3012 (2)	0.62263 (15)	0.0505 (5)
H66A	−0.068265	−0.359616	0.578254	0.076*
H66B	−0.109516	−0.285417	0.639936	0.076*
H66C	−0.006565	−0.331754	0.664154	0.076*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.02863 (14)	0.02864 (14)	0.03621 (15)	0.01222 (11)	0.00333 (11)	0.00390 (11)
N1	0.0305 (8)	0.0337 (8)	0.0446 (9)	0.0128 (6)	0.0041 (6)	0.0059 (6)
C1	0.0335 (9)	0.0349 (9)	0.0376 (9)	0.0181 (8)	0.0016 (7)	0.0061 (7)
S1	0.0309 (2)	0.0339 (2)	0.0544 (3)	0.00922 (18)	0.00113 (19)	0.0089 (2)
N2	0.0308 (7)	0.0336 (8)	0.0355 (8)	0.0128 (6)	0.0040 (6)	0.0033 (6)
C2	0.0351 (9)	0.0358 (9)	0.0326 (9)	0.0186 (8)	0.0055 (7)	0.0031 (7)
S2	0.0334 (2)	0.0321 (2)	0.0426 (2)	0.00919 (17)	0.00627 (18)	0.00218 (18)
O11	0.0343 (6)	0.0293 (6)	0.0458 (7)	0.0120 (5)	0.0058 (5)	0.0012 (5)
N11	0.0318 (7)	0.0315 (7)	0.0372 (8)	0.0143 (6)	0.0035 (6)	0.0018 (6)
C11	0.0391 (9)	0.0367 (9)	0.0347 (9)	0.0184 (8)	0.0023 (7)	0.0063 (7)
C12	0.0365 (9)	0.0401 (10)	0.0336 (9)	0.0167 (8)	0.0000 (7)	0.0021 (7)
C13	0.0341 (9)	0.0349 (9)	0.0370 (9)	0.0166 (7)	0.0054 (7)	0.0037 (7)
C14	0.0370 (9)	0.0380 (9)	0.0351 (9)	0.0202 (8)	0.0042 (7)	0.0076 (7)
C15	0.0354 (9)	0.0408 (10)	0.0335 (9)	0.0198 (8)	0.0011 (7)	0.0030 (7)
C16	0.0413 (10)	0.0371 (10)	0.0482 (11)	0.0134 (8)	0.0023 (8)	0.0073 (8)
O21	0.0351 (7)	0.0347 (7)	0.0387 (7)	0.0074 (5)	0.0061 (5)	0.0018 (5)
N21	0.0335 (8)	0.0355 (8)	0.0328 (7)	0.0131 (6)	0.0049 (6)	0.0022 (6)
C21	0.0405 (10)	0.0393 (10)	0.0389 (10)	0.0211 (8)	0.0056 (8)	0.0062 (8)
C22	0.0350 (9)	0.0451 (11)	0.0418 (10)	0.0209 (8)	0.0027 (8)	0.0040 (8)
C23	0.0348 (9)	0.0402 (10)	0.0399 (10)	0.0172 (8)	0.0033 (7)	0.0012 (8)
C24	0.0372 (9)	0.0375 (9)	0.0405 (10)	0.0190 (8)	0.0054 (8)	0.0029 (8)
C25	0.0324 (9)	0.0406 (10)	0.0396 (10)	0.0184 (8)	0.0034 (7)	0.0038 (8)
C26	0.0358 (10)	0.0445 (11)	0.0670 (15)	0.0142 (9)	−0.0017 (10)	−0.0034 (10)
O31	0.0314 (6)	0.0334 (7)	0.0546 (8)	0.0116 (5)	0.0033 (6)	0.0134 (6)
N31	0.0310 (7)	0.0346 (8)	0.0424 (8)	0.0147 (6)	0.0029 (6)	0.0089 (6)
C31	0.0381 (10)	0.0429 (10)	0.0399 (10)	0.0222 (8)	0.0087 (8)	0.0069 (8)
C32	0.0448 (11)	0.0369 (10)	0.0430 (10)	0.0206 (8)	0.0061 (8)	0.0038 (8)
C33	0.0380 (10)	0.0375 (10)	0.0411 (10)	0.0158 (8)	0.0036 (8)	0.0077 (8)
C34	0.0407 (10)	0.0436 (10)	0.0368 (9)	0.0203 (8)	0.0061 (8)	0.0067 (8)
C35	0.0403 (10)	0.0386 (9)	0.0377 (9)	0.0207 (8)	0.0015 (8)	0.0019 (7)
C36	0.0555 (13)	0.0411 (11)	0.0532 (13)	0.0131 (10)	0.0079 (10)	0.0102 (9)
Co2	0.02840 (14)	0.03116 (15)	0.03437 (15)	0.01296 (12)	0.00080 (11)	0.00492 (11)
N3	0.0315 (8)	0.0350 (8)	0.0408 (8)	0.0132 (7)	−0.0009 (6)	0.0040 (6)
C3	0.0341 (9)	0.0363 (9)	0.0330 (9)	0.0186 (8)	0.0012 (7)	0.0021 (7)
S3	0.0320 (2)	0.0347 (2)	0.0445 (2)	0.00978 (17)	0.00310 (18)	−0.00029 (18)
N4	0.0303 (7)	0.0372 (8)	0.0359 (8)	0.0149 (6)	0.0018 (6)	0.0033 (6)
C4	0.0320 (9)	0.0371 (9)	0.0327 (9)	0.0171 (8)	0.0017 (7)	0.0049 (7)
S4	0.0360 (2)	0.0351 (2)	0.0443 (2)	0.00832 (18)	0.00144 (19)	0.00562 (19)
O41	0.0312 (6)	0.0328 (6)	0.0418 (7)	0.0119 (5)	0.0004 (5)	0.0077 (5)
N41	0.0310 (7)	0.0338 (8)	0.0358 (8)	0.0151 (6)	0.0001 (6)	0.0055 (6)
C41	0.0352 (9)	0.0416 (10)	0.0340 (9)	0.0219 (8)	0.0018 (7)	0.0038 (7)
C42	0.0381 (9)	0.0379 (9)	0.0368 (9)	0.0209 (8)	−0.0022 (7)	−0.0005 (7)
C43	0.0335 (9)	0.0359 (9)	0.0381 (9)	0.0164 (7)	−0.0017 (7)	0.0037 (7)
C44	0.0355 (9)	0.0382 (10)	0.0350 (9)	0.0160 (8)	0.0034 (7)	0.0040 (7)
C45	0.0376 (9)	0.0371 (9)	0.0327 (9)	0.0184 (8)	0.0014 (7)	0.0009 (7)
C46	0.0456 (11)	0.0375 (10)	0.0518 (12)	0.0129 (9)	0.0024 (9)	0.0023 (9)
O51	0.0306 (6)	0.0349 (7)	0.0607 (9)	0.0129 (5)	0.0022 (6)	−0.0025 (6)
N51	0.0306 (8)	0.0367 (8)	0.0462 (9)	0.0164 (6)	0.0036 (6)	0.0006 (7)
C51	0.0393 (10)	0.0420 (10)	0.0380 (10)	0.0219 (8)	0.0055 (8)	0.0071 (8)
C52	0.0406 (10)	0.0448 (10)	0.0332 (9)	0.0222 (8)	0.0004 (7)	0.0023 (8)
C53	0.0357 (9)	0.0384 (10)	0.0388 (10)	0.0165 (8)	0.0007 (7)	0.0017 (8)
C54	0.0395 (10)	0.0411 (10)	0.0425 (10)	0.0205 (8)	−0.0027 (8)	0.0046 (8)
C55	0.0373 (10)	0.0439 (11)	0.0432 (10)	0.0204 (8)	−0.0056 (8)	0.0002 (8)
C56	0.0575 (13)	0.0397 (11)	0.0535 (13)	0.0169 (10)	−0.0128 (10)	0.0027 (9)
O61	0.0366 (7)	0.0384 (7)	0.0380 (7)	0.0060 (6)	0.0000 (5)	0.0072 (6)
N61	0.0331 (8)	0.0383 (8)	0.0327 (7)	0.0127 (6)	0.0013 (6)	0.0054 (6)
C61	0.0314 (9)	0.0472 (11)	0.0416 (10)	0.0201 (8)	0.0037 (7)	0.0100 (8)
C62	0.0358 (10)	0.0427 (10)	0.0443 (10)	0.0209 (8)	0.0030 (8)	0.0104 (8)
C63	0.0331 (9)	0.0444 (10)	0.0359 (9)	0.0168 (8)	0.0028 (7)	0.0077 (8)
C64	0.0345 (9)	0.0484 (11)	0.0379 (10)	0.0221 (8)	0.0049 (7)	0.0043 (8)
C65	0.0388 (10)	0.0430 (10)	0.0360 (9)	0.0213 (8)	0.0016 (8)	0.0029 (8)
C66	0.0348 (10)	0.0507 (12)	0.0633 (14)	0.0140 (9)	0.0064 (9)	0.0161 (10)

Geometric parameters (Å, º) top

Co1—N1	2.0767 (16)	Co2—N3	2.0804 (16)
Co1—N2	2.0895 (15)	Co2—N4	2.0844 (16)
Co1—O11	1.9949 (13)	Co2—O41	1.9999 (13)
Co1—O21	1.9989 (14)	Co2—O51	1.9880 (14)
Co1—O31	2.0045 (14)	Co2—O61	1.9941 (14)
N1—C1	1.162 (2)	N3—C3	1.160 (2)
C1—S1	1.6362 (19)	C3—S3	1.6388 (19)
N2—C2	1.170 (2)	N4—C4	1.164 (2)
C2—S2	1.6352 (19)	C4—S4	1.6353 (19)
O11—N11	1.348 (2)	O41—N41	1.3494 (19)
N11—C11	1.348 (2)	N41—C41	1.348 (2)
N11—C15	1.348 (2)	N41—C45	1.345 (2)
C11—H11	0.9500	C41—H41	0.9500
C11—C12	1.374 (3)	C41—C42	1.372 (3)
C12—H12	0.9500	C42—H42	0.9500
C12—C13	1.396 (3)	C42—C43	1.397 (3)
C13—C14	1.388 (3)	C43—C44	1.392 (3)
C13—C16	1.499 (3)	C43—C46	1.500 (3)
C14—H14	0.9500	C44—H44	0.9500
C14—C15	1.372 (3)	C44—C45	1.375 (3)
C15—H15	0.9500	C45—H45	0.9500
C16—H16A	0.9800	C46—H46A	0.9800
C16—H16B	0.9800	C46—H46B	0.9800
C16—H16C	0.9800	C46—H46C	0.9800
O21—N21	1.349 (2)	O51—N51	1.351 (2)
N21—C21	1.348 (2)	N51—C51	1.346 (3)
N21—C25	1.345 (3)	N51—C55	1.344 (3)
C21—H21	0.9500	C51—H51	0.9500
C21—C22	1.376 (3)	C51—C52	1.373 (3)
C22—H22	0.9500	C52—H52	0.9500
C22—C23	1.389 (3)	C52—C53	1.395 (3)
C23—C24	1.394 (3)	C53—C54	1.385 (3)
C23—C26	1.496 (3)	C53—C56	1.495 (3)
C24—H24	0.9500	C54—H54	0.9500
C24—C25	1.367 (3)	C54—C55	1.369 (3)
C25—H25	0.9500	C55—H55	0.9500
C26—H26A	0.9800	C56—H56A	0.9800
C26—H26B	0.9800	C56—H56B	0.9800
C26—H26C	0.9800	C56—H56C	0.9800
O31—N31	1.346 (2)	O61—N61	1.349 (2)
N31—C31	1.352 (3)	N61—C61	1.345 (3)
N31—C35	1.348 (3)	N61—C65	1.345 (2)
C31—H31	0.9500	C61—H61	0.9500
C31—C32	1.371 (3)	C61—C62	1.368 (3)
C32—H32	0.9500	C62—H62	0.9500
C32—C33	1.397 (3)	C62—C63	1.392 (3)
C33—C34	1.392 (3)	C63—C64	1.389 (3)
C33—C36	1.497 (3)	C63—C66	1.495 (3)
C34—H34	0.9500	C64—H64	0.9500
C34—C35	1.373 (3)	C64—C65	1.377 (3)
C35—H35	0.9500	C65—H65	0.9500
C36—H36A	0.9800	C66—H66A	0.9800
C36—H36B	0.9800	C66—H66B	0.9800
C36—H36C	0.9800	C66—H66C	0.9800

N1—Co1—N2	179.11 (7)	N3—Co2—N4	178.20 (6)
O11—Co1—N1	93.86 (6)	O41—Co2—N3	93.31 (6)
O11—Co1—N2	86.87 (6)	O41—Co2—N4	88.08 (6)
O11—Co1—O21	122.93 (6)	O51—Co2—N3	86.15 (6)
O11—Co1—O31	121.98 (6)	O51—Co2—N4	92.14 (6)
O21—Co1—N1	87.05 (6)	O51—Co2—O41	122.04 (6)
O21—Co1—N2	92.13 (6)	O51—Co2—O61	115.95 (6)
O21—Co1—O31	115.07 (6)	O61—Co2—N3	87.50 (6)
O31—Co1—N1	87.43 (6)	O61—Co2—N4	92.75 (6)
O31—Co1—N2	92.62 (6)	O61—Co2—O41	121.94 (6)
Co1—N1—Co	167.85 (16)	Co2—N3—Co3	168.81 (15)
N1—C1—S1	179.28 (19)	N3—C3—S3	179.8 (2)
C2—N2—Co1	164.31 (15)	C4—N4—Co2	161.93 (15)
N2—C2—S2	179.49 (19)	N4—C4—S4	179.57 (19)
N11—O11—Co1	117.79 (10)	N41—O41—Co2	117.09 (10)
C11—N11—O11	119.39 (15)	C41—N41—O41	119.69 (16)
C11—N11—C15	121.18 (16)	C45—N41—O41	119.27 (15)
C15—N11—O11	119.44 (15)	C45—N41—C41	121.03 (16)
N11—C11—H11	120.0	N41—C41—H41	119.9
N11—C11—C12	120.10 (17)	N41—C41—C42	120.12 (18)
C12—C11—H11	120.0	C42—C41—H41	119.9
C11—C12—H12	119.7	C41—C42—H42	119.5
C11—C12—C13	120.61 (18)	C41—C42—C43	120.98 (18)
C13—C12—H12	119.7	C43—C42—H42	119.5
C12—C13—C16	121.34 (18)	C42—C43—C46	121.69 (18)
C14—C13—C12	117.13 (17)	C44—C43—C42	116.75 (18)
C14—C13—C16	121.49 (17)	C44—C43—C46	121.53 (18)
C13—C14—H14	119.4	C43—C44—H44	119.5
C15—C14—C13	121.15 (17)	C45—C44—C43	120.98 (18)
C15—C14—H14	119.4	C45—C44—H44	119.5
N11—C15—C14	119.83 (17)	N41—C45—C44	120.12 (17)
N11—C15—H15	120.1	N41—C45—H45	119.9
C14—C15—H15	120.1	C44—C45—H45	119.9
C13—C16—H16A	109.5	C43—C46—H46A	109.5
C13—C16—H16B	109.5	C43—C46—H46B	109.5
C13—C16—H16C	109.5	C43—C46—H46C	109.5
H16A—C16—H16B	109.5	H46A—C46—H46B	109.5
H16A—C16—H16C	109.5	H46A—C46—H46C	109.5
H16B—C16—H16C	109.5	H46B—C46—H46C	109.5
N21—O21—Co1	116.67 (10)	N51—O51—Co2	120.20 (11)
C21—N21—O21	119.83 (16)	C51—N51—O51	120.45 (17)
C25—N21—O21	118.85 (16)	C55—N51—O51	118.22 (17)
C25—N21—C21	121.27 (17)	C55—N51—C51	121.32 (17)
N21—C21—H21	120.0	N51—C51—H51	120.0
N21—C21—C22	119.92 (18)	N51—C51—C52	120.03 (18)
C22—C21—H21	120.0	C52—C51—H51	120.0
C21—C22—H22	119.8	C51—C52—H52	119.7
C21—C22—C23	120.48 (18)	C51—C52—C53	120.55 (18)
C23—C22—H22	119.8	C53—C52—H52	119.7
C22—C23—C24	117.52 (18)	C52—C53—C56	122.25 (18)
C22—C23—C26	121.97 (19)	C54—C53—C52	117.00 (18)
C24—C23—C26	120.49 (19)	C54—C53—C56	120.74 (18)
C23—C24—H24	119.7	C53—C54—H54	119.3
C25—C24—C23	120.64 (18)	C55—C54—C53	121.34 (19)
C25—C24—H24	119.7	C55—C54—H54	119.3
N21—C25—C24	120.14 (18)	N51—C55—C54	119.73 (18)
N21—C25—H25	119.9	N51—C55—H55	120.1
C24—C25—H25	119.9	C54—C55—H55	120.1
C23—C26—H26A	109.5	C53—C56—H56A	109.5
C23—C26—H26B	109.5	C53—C56—H56B	109.5
C23—C26—H26C	109.5	C53—C56—H56C	109.5
H26A—C26—H26B	109.5	H56A—C56—H56B	109.5
H26A—C26—H26C	109.5	H56A—C56—H56C	109.5
H26B—C26—H26C	109.5	H56B—C56—H56C	109.5
N31—O31—Co1	116.49 (10)	N61—O61—Co2	117.27 (11)
O31—N31—C31	118.85 (16)	C61—N61—O61	118.81 (16)
O31—N31—C35	119.84 (16)	C61—N61—C65	121.31 (17)
C35—N31—C31	121.29 (17)	C65—N61—O61	119.85 (16)
N31—C31—H31	120.1	N61—C61—H61	119.9
N31—C31—C32	119.83 (18)	N61—C61—C62	120.28 (18)
C32—C31—H31	120.1	C62—C61—H61	119.9
C31—C32—H32	119.5	C61—C62—H62	119.7
C31—C32—C33	120.92 (19)	C61—C62—C63	120.57 (18)
C33—C32—H32	119.5	C63—C62—H62	119.7
C32—C33—C36	121.11 (19)	C62—C63—C66	120.74 (19)
C34—C33—C32	116.96 (18)	C64—C63—C62	117.33 (18)
C34—C33—C36	121.90 (19)	C64—C63—C66	121.93 (18)
C33—C34—H34	119.5	C63—C64—H64	119.6
C35—C34—C33	121.01 (19)	C65—C64—C63	120.77 (18)
C35—C34—H34	119.5	C65—C64—H64	119.6
N31—C35—C34	119.84 (18)	N61—C65—C64	119.70 (18)
N31—C35—H35	120.1	N61—C65—H65	120.1
C34—C35—H35	120.1	C64—C65—H65	120.1
C33—C36—H36A	109.5	C63—C66—H66A	109.5
C33—C36—H36B	109.5	C63—C66—H66B	109.5
C33—C36—H36C	109.5	C63—C66—H66C	109.5
H36A—C36—H36B	109.5	H66A—C66—H66B	109.5
H36A—C36—H36C	109.5	H66A—C66—H66C	109.5
H36B—C36—H36C	109.5	H66B—C66—H66C	109.5

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C11—H11···S4ⁱ	0.95	2.88	3.8088 (19)	166
C21—H21···S2ⁱⁱ	0.95	2.87	3.739 (2)	153
C24—H24···S1ⁱⁱⁱ	0.95	2.90	3.841 (2)	169
C25—H25···O31ⁱⁱⁱ	0.95	2.63	3.259 (2)	124
C31—H31···O21ⁱⁱⁱ	0.95	2.44	3.277 (2)	146
C34—H34···S3	0.95	2.99	3.754 (2)	138
C41—H41···S3^iv	0.95	2.97	3.6966 (19)	134
C45—H45···S2	0.95	2.89	3.6082 (19)	133
C55—H55···O61^v	0.95	2.46	3.184 (2)	133
C61—H61···O51^v	0.95	2.48	3.233 (2)	136
C62—H62···S3^v	0.95	2.98	3.900 (2)	162
C64—H64···N4^vi	0.95	2.64	3.484 (2)	148
C65—H65···S4^vi	0.95	3.00	3.870 (2)	154

Symmetry codes: (i) x+1, y+1, z; (ii) −x+1, −y+1, −z; (iii) −x+2, −y+1, −z; (iv) −x+1, −y+1, −z+1; (v) −x+1, −y, −z+1; (vi) −x, −y, −z+1.

Acknowledgements

This work was supported by the State of Schleswig-Holstein.

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Volume 80| Part 2| February 2024| Pages 174-179

https://doi.org/10.1107/S2056989024000471

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research communications\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Synthesis and crystal structure of diiso­thio­cyanato­tetra­kis­(4-methyl­pyridine N-oxide)cobalt(II) and diiso­thio­cyanato­tris­­(4-methyl­pyridine N-oxide)cobalt(II) showing two different metal coordination polyhedra

1. Chemical context

2. Structural commentary

3. Supra­molecular features

4. Database survey

5. Additional investigations

6. Synthesis and crystallization

7. Refinement

Supporting information

Acknowledgements

References

research communications

Synthesis and crystal structure of diisothiocyanatotetrakis(4-methylpyridine N-oxide)cobalt(II) and diisothiocyanatotris(4-methylpyridine N-oxide)cobalt(II) showing two different metal coordination polyhedra

3. Supramolecular features